(4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

C10H16O2 — CID 6429209

IUPAC(4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](O)[C@H](C(C)C)CC1=O
InChIInChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8,10,12H,5H2,1-3H3/t8-,10+/m0/s1
InChIKeyZFUJCNJIGDBFEP-WCBMZHEXSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds1

About (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

(4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 6429209) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID6429209
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](O)[C@H](C(C)C)CC1=O
InChIInChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8,10,12H,5H2,1-3H3/t8-,10+/m0/s1
InChIKeyZFUJCNJIGDBFEP-WCBMZHEXSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (CID 6429209) is (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is CC1=C[C@@H](O)[C@H](C(C)C)CC1=O.
What is the InChIKey of (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is ZFUJCNJIGDBFEP-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8,10,12H,5H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
(4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 6429209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).